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COMGENEX-ZINC06688225

 MMsINC code: MMs01183106
Type: Neutral
Formula: C20H23N4O3S+
SMILES:   s1ccnc1CN(C(=O)c1ncoc1-c1ccccc1)CC[NH+]1CCOCC1
InChI:   InChI=1/C20H22N4O3S/c25-20(18-19(27-15-22-18)16-4-2-1-3-5-16)24(14-17-21-6-13-28-17)8-7-23-9-11-26-12-10-23/h1-6,13,15H,7-12,14H2/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.4722 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.495 g/mol  logS: -3.42198  SlogP: 1.622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.176478  Sterimol/B1: 2.3953  Sterimol/B2: 2.76453  Sterimol/B3: 8.11801
  Sterimol/B4: 8.38131  Sterimol/L: 16.4747 
 
 Surface and Volume Properties
  Accessible surface: 653.499  Positive charged surface: 474.156  Negative charged surface: 179.343  Volume: 377.125
  Hydrophobic surface: 529.15  Hydrophilic surface: 124.349
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01183107
COMGENEX-ZINC06688225